Compile Data Set for Download or QSAR

Found 36 hits Enz. Inhib. hit(s) with all data for entry = 50013095   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Prothrombin (Homo sapiens (Human))	BDBM50126528 (2-{5-[(4-Amino-cyclohexylmethyl)-carbamoyl]-1,3-di...) Show SMILES COC(=O)C(CSc1ccc(Br)cc1)n1c(=O)n2CC=CC(C(=O)NC[C@H]3CC[C@H](N)CC3)n2c1=O |wU:26.26,wD:29.30,c:20,(-5.83,6.53,;-5.06,5.2,;-3.52,5.2,;-2.75,6.53,;-2.75,3.87,;-3.52,2.54,;-5.06,2.54,;-5.83,1.21,;-5.06,-.12,;-5.83,-1.45,;-7.37,-1.45,;-8.14,-2.8,;-8.14,-.12,;-7.37,1.21,;-1.21,3.87,;-.3,5.11,;-.76,6.57,;1.17,4.64,;2.5,5.41,;3.85,4.64,;3.85,3.08,;2.5,2.31,;2.5,.77,;1.17,,;3.85,,;5.19,.77,;6.52,,;7.85,.77,;9.18,-.01,;9.18,-1.55,;10.51,-2.32,;7.84,-2.32,;6.52,-1.55,;1.17,3.08,;-.3,2.61,;-.77,1.14,)| Show InChI InChI=1S/C24H30BrN5O5S/c1-35-22(32)20(14-36-18-10-6-16(25)7-11-18)29-23(33)28-12-2-3-19(30(28)24(29)34)21(31)27-13-15-4-8-17(26)9-5-15/h2-3,6-7,10-11,15,17,19-20H,4-5,8-9,12-14,26H2,1H3,(H,27,31)/t15-,17-,19?,20?	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 13: 1445-9 (2003) BindingDB Entry DOI: 10.7270/Q23F4P0T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126525 (2-{5-[(6-Amino-2-methyl-pyridin-3-ylmethyl)-carbam...) Show SMILES Cc1nc(N)ccc1CNC(=O)C1C=CCn2n1c(=O)n(C(CSc1ccc(Cl)cc1)C(=O)OC1CCCCC1)c2=O |c:14| Show InChI InChI=1S/C29H33ClN6O5S/c1-18-19(9-14-25(31)33-18)16-32-26(37)23-8-5-15-34-28(39)35(29(40)36(23)34)24(17-42-22-12-10-20(30)11-13-22)27(38)41-21-6-3-2-4-7-21/h5,8-14,21,23-24H,2-4,6-7,15-17H2,1H3,(H2,31,33)(H,32,37)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0570	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 13: 1445-9 (2003) BindingDB Entry DOI: 10.7270/Q23F4P0T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126521 (2-{5-[(6-Amino-2-methyl-pyridin-3-ylmethyl)-carbam...) Show SMILES CC(C)OC(=O)C(CSc1ccc(Br)cc1)n1c(=O)n2CC=CC(C(=O)NCc3ccc(N)nc3C)n2c1=O |c:22| Show InChI InChI=1S/C26H29BrN6O5S/c1-15(2)38-24(35)21(14-39-19-9-7-18(27)8-10-19)32-25(36)31-12-4-5-20(33(31)26(32)37)23(34)29-13-17-6-11-22(28)30-16(17)3/h4-11,15,20-21H,12-14H2,1-3H3,(H2,28,30)(H,29,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0870	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 13: 1445-9 (2003) BindingDB Entry DOI: 10.7270/Q23F4P0T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126508 (2-{5-[(4-Amino-cyclohexylmethyl)-carbamoyl]-1,3-di...) Show SMILES COC(=O)C(CSc1ccc(Cl)c(Cl)c1)n1c(=O)n2CC=CC(C(=O)NC[C@H]3CC[C@H](N)CC3)n2c1=O |wU:27.27,wD:30.31,c:21,(-3.9,4.43,;-3.13,3.1,;-1.59,3.1,;-.82,4.43,;-.82,1.75,;-1.59,.42,;-3.13,.42,;-3.91,-.91,;-3.13,-2.24,;-3.9,-3.57,;-5.45,-3.57,;-6.22,-4.91,;-6.21,-2.24,;-7.76,-2.22,;-5.44,-.89,;.72,1.75,;1.63,3,;1.15,4.47,;3.1,2.52,;4.43,3.29,;5.77,2.52,;5.77,.97,;4.43,.2,;4.43,-1.34,;3.1,-2.11,;5.77,-2.11,;7.1,-1.34,;8.45,-2.11,;9.78,-1.34,;11.11,-2.12,;11.09,-3.66,;12.44,-4.42,;9.76,-4.42,;8.43,-3.65,;3.1,.97,;1.63,.51,;1.15,-.96,)| Show InChI InChI=1S/C24H29Cl2N5O5S/c1-36-22(33)20(13-37-16-8-9-17(25)18(26)11-16)30-23(34)29-10-2-3-19(31(29)24(30)35)21(32)28-12-14-4-6-15(27)7-5-14/h2-3,8-9,11,14-15,19-20H,4-7,10,12-13,27H2,1H3,(H,28,32)/t14-,15-,19?,20?	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 13: 1445-9 (2003) BindingDB Entry DOI: 10.7270/Q23F4P0T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126520 (2-{5-[(6-Amino-2-methyl-pyridin-3-ylmethyl)-carbam...) Show SMILES CCOC(=O)C(CSc1ccc(Br)cc1)n1c(=O)n2CC=CC(C(=O)NCc3ccc(N)nc3C)n2c1=O |c:21| Show InChI InChI=1S/C25H27BrN6O5S/c1-3-37-23(34)20(14-38-18-9-7-17(26)8-10-18)31-24(35)30-12-4-5-19(32(30)25(31)36)22(33)28-13-16-6-11-21(27)29-15(16)2/h4-11,19-20H,3,12-14H2,1-2H3,(H2,27,29)(H,28,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 13: 1445-9 (2003) BindingDB Entry DOI: 10.7270/Q23F4P0T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126526 (2-{5-[(4-Amino-cyclohexylmethyl)-carbamoyl]-1,3-di...) Show SMILES COC(=O)C(CSc1ccc(Cl)cc1)n1c(=O)n2CC=CC(C(=O)NC[C@H]3CC[C@H](N)CC3)n2c1=O |wU:26.26,wD:29.30,c:20,(-3.63,5.15,;-2.86,3.82,;-1.32,3.82,;-.55,5.15,;-.55,2.47,;-1.32,1.14,;-2.86,1.14,;-3.64,-.17,;-2.86,-1.52,;-3.63,-2.85,;-5.18,-2.85,;-5.95,-4.18,;-5.94,-1.52,;-5.17,-.17,;.99,2.47,;1.9,3.73,;1.42,5.2,;3.37,3.24,;4.7,4.01,;6.03,3.24,;6.03,1.7,;4.7,.93,;4.7,-.61,;3.37,-1.38,;6.03,-1.38,;7.37,-.61,;8.71,-1.38,;10.04,-.61,;11.37,-1.4,;11.36,-2.94,;12.7,-3.69,;10.02,-3.69,;8.7,-2.92,;3.37,1.7,;1.9,1.23,;1.41,-.24,)| Show InChI InChI=1S/C24H30ClN5O5S/c1-35-22(32)20(14-36-18-10-6-16(25)7-11-18)29-23(33)28-12-2-3-19(30(28)24(29)34)21(31)27-13-15-4-8-17(26)9-5-15/h2-3,6-7,10-11,15,17,19-20H,4-5,8-9,12-14,26H2,1H3,(H,27,31)/t15-,17-,19?,20?	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.320	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 13: 1445-9 (2003) BindingDB Entry DOI: 10.7270/Q23F4P0T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126500 (2-{5-[(4-Amino-cyclohexylmethyl)-carbamoyl]-1,3-di...) Show SMILES COC(=O)C(CSc1ccc(OC)cc1)n1c(=O)n2CC=CC(C(=O)NC[C@H]3CC[C@H](N)CC3)n2c1=O |wU:27.27,wD:30.31,c:21,(-2.09,4.45,;-1.32,3.1,;.22,3.1,;.99,4.43,;.99,1.77,;.22,.44,;-1.32,.44,;-2.09,-.89,;-3.63,-.89,;-4.4,-2.22,;-3.63,-3.55,;-4.4,-4.88,;-3.63,-6.21,;-2.09,-3.55,;-1.32,-2.22,;2.53,1.77,;3.44,3.03,;2.97,4.48,;4.91,2.54,;6.24,3.31,;7.58,2.54,;7.58,1,;6.24,.23,;6.24,-1.31,;4.91,-2.08,;7.58,-2.08,;8.92,-1.31,;10.25,-2.08,;11.58,-1.31,;12.91,-2.11,;12.91,-3.65,;14.24,-4.41,;11.57,-4.41,;10.25,-3.64,;4.91,1,;3.44,.51,;2.96,-.94,)| Show InChI InChI=1S/C25H33N5O6S/c1-35-18-9-11-19(12-10-18)37-15-21(23(32)36-2)29-24(33)28-13-3-4-20(30(28)25(29)34)22(31)27-14-16-5-7-17(26)8-6-16/h3-4,9-12,16-17,20-21H,5-8,13-15,26H2,1-2H3,(H,27,31)/t16-,17-,20?,21?	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.75	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 13: 1445-9 (2003) BindingDB Entry DOI: 10.7270/Q23F4P0T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126523 (2-{5-[(6-Amino-2-methyl-pyridin-3-ylmethyl)-carbam...) Show SMILES CC(C)OC(=O)C(CSc1ccc(Cl)cc1)n1c(=O)n2CC=CC(C(=O)NCc3ccc(N)nc3C)n2c1=O |c:22| Show InChI InChI=1S/C26H29ClN6O5S/c1-15(2)38-24(35)21(14-39-19-9-7-18(27)8-10-19)32-25(36)31-12-4-5-20(33(31)26(32)37)23(34)29-13-17-6-11-22(28)30-16(17)3/h4-11,15,20-21H,12-14H2,1-3H3,(H2,28,30)(H,29,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 13: 1445-9 (2003) BindingDB Entry DOI: 10.7270/Q23F4P0T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126514 (2-{5-[(6-Amino-2-methyl-pyridin-3-ylmethyl)-carbam...) Show SMILES Cc1nc(N)ccc1CNC(=O)C1C=CCn2n1c(=O)n(C(CSc1ccc(Br)cc1)C(=O)OC1CCCCC1)c2=O |c:14| Show InChI InChI=1S/C29H33BrN6O5S/c1-18-19(9-14-25(31)33-18)16-32-26(37)23-8-5-15-34-28(39)35(29(40)36(23)34)24(17-42-22-12-10-20(30)11-13-22)27(38)41-21-6-3-2-4-7-21/h5,8-14,21,23-24H,2-4,6-7,15-17H2,1H3,(H2,31,33)(H,32,37)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 13: 1445-9 (2003) BindingDB Entry DOI: 10.7270/Q23F4P0T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126529 (2-{5-[(4-Amino-cyclohexylmethyl)-carbamoyl]-1,3-di...) Show SMILES N[C@H]1CC[C@H](CNC(=O)C2C=CCn3n2c(=O)n(C(CSc2ccc(Br)cc2)C(O)=O)c3=O)CC1 |wU:4.4,wD:1.0,c:10,(11.71,-3.97,;10.37,-3.2,;10.38,-1.66,;9.05,-.89,;7.72,-1.66,;6.38,-.89,;5.05,-1.66,;3.71,-.89,;2.38,-1.66,;3.71,.65,;5.05,1.42,;5.05,2.98,;3.71,3.75,;2.38,2.98,;2.38,1.42,;.91,.95,;.43,-.51,;,2.21,;-1.54,2.21,;-2.31,.88,;-3.85,.88,;-4.64,-.45,;-3.85,-1.78,;-4.62,-3.11,;-6.18,-3.11,;-6.95,-4.46,;-6.93,-1.78,;-6.16,-.45,;-2.31,3.54,;-3.85,3.54,;-1.54,4.87,;.91,3.45,;.43,4.92,;7.71,-3.2,;9.04,-3.97,)| Show InChI InChI=1S/C23H28BrN5O5S/c24-15-5-9-17(10-6-15)35-13-19(21(31)32)28-22(33)27-11-1-2-18(29(27)23(28)34)20(30)26-12-14-3-7-16(25)8-4-14/h1-2,5-6,9-10,14,16,18-19H,3-4,7-8,11-13,25H2,(H,26,30)(H,31,32)/t14-,16-,18?,19?	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 13: 1445-9 (2003) BindingDB Entry DOI: 10.7270/Q23F4P0T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126532 (2-{5-[(4-Amino-cyclohexylmethyl)-carbamoyl]-1,3-di...) Show SMILES COC(=O)C(CSc1ccccc1)n1c(=O)n2CC=CC(C(=O)NC[C@H]3CC[C@H](N)CC3)n2c1=O |wU:25.25,wD:28.29,c:19,(-3.56,4.94,;-2.79,3.59,;-1.25,3.59,;-.48,4.92,;-.48,2.26,;-1.25,.93,;-2.79,.93,;-3.57,-.4,;-5.1,-.4,;-5.87,-1.73,;-5.11,-3.06,;-3.56,-3.06,;-2.79,-1.73,;1.06,2.26,;1.97,3.5,;1.49,4.96,;3.44,3.03,;4.77,3.8,;6.1,3.03,;6.1,1.47,;4.77,.7,;4.77,-.84,;3.44,-1.61,;6.1,-1.61,;7.44,-.84,;8.78,-1.61,;10.11,-.84,;11.44,-1.62,;11.43,-3.16,;12.77,-3.93,;10.09,-3.93,;8.77,-3.16,;3.44,1.47,;1.97,1,;1.48,-.47,)| Show InChI InChI=1S/C24H31N5O5S/c1-34-22(31)20(15-35-18-6-3-2-4-7-18)28-23(32)27-13-5-8-19(29(27)24(28)33)21(30)26-14-16-9-11-17(25)12-10-16/h2-8,16-17,19-20H,9-15,25H2,1H3,(H,26,30)/t16-,17-,19?,20?	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 13: 1445-9 (2003) BindingDB Entry DOI: 10.7270/Q23F4P0T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126534 (2-{5-[(4-Amino-cyclohexylmethyl)-carbamoyl]-1,3-di...) Show SMILES COc1ccc(SCC(C(O)=O)n2c(=O)n3CC=CC(C(=O)NC[C@H]4CC[C@H](N)CC4)n3c2=O)cc1 |wU:24.23,wD:27.27,c:17,(-4.22,-7.16,;-4.99,-5.83,;-4.22,-4.49,;-4.99,-3.16,;-4.22,-1.83,;-2.68,-1.83,;-1.91,-.5,;-.37,-.5,;.4,.83,;-.37,2.16,;-1.91,2.16,;.4,3.49,;1.94,.83,;2.85,2.08,;2.38,3.54,;4.32,1.6,;5.65,2.37,;6.98,1.6,;6.98,.05,;5.65,-.72,;5.65,-2.26,;4.32,-3.03,;6.98,-3.03,;8.33,-2.26,;9.67,-3.03,;11,-2.26,;12.33,-3.04,;12.32,-4.58,;13.66,-5.35,;10.97,-5.35,;9.66,-4.58,;4.32,.05,;2.85,-.43,;2.36,-1.89,;-1.91,-3.16,;-2.68,-4.49,)| Show InChI InChI=1S/C24H31N5O6S/c1-35-17-8-10-18(11-9-17)36-14-20(22(31)32)28-23(33)27-12-2-3-19(29(27)24(28)34)21(30)26-13-15-4-6-16(25)7-5-15/h2-3,8-11,15-16,19-20H,4-7,12-14,25H2,1H3,(H,26,30)(H,31,32)/t15-,16-,19?,20?	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 13: 1445-9 (2003) BindingDB Entry DOI: 10.7270/Q23F4P0T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126505 (2-{5-[(4-Amino-cyclohexylmethyl)-carbamoyl]-1,3-di...) Show SMILES N[C@H]1CC[C@H](CNC(=O)C2C=CCn3n2c(=O)n(C(CSc2ccc(Cl)cc2)C(O)=O)c3=O)CC1 |wU:4.4,wD:1.0,c:10,(12.7,-3.69,;11.36,-2.94,;11.37,-1.4,;10.04,-.61,;8.71,-1.38,;7.37,-.61,;6.03,-1.38,;4.7,-.61,;3.37,-1.38,;4.7,.93,;6.03,1.7,;6.03,3.24,;4.7,4.01,;3.37,3.24,;3.37,1.7,;1.9,1.23,;1.41,-.24,;.99,2.47,;-.55,2.47,;-1.32,1.14,;-2.86,1.14,;-3.64,-.17,;-2.86,-1.52,;-3.63,-2.85,;-5.18,-2.85,;-5.95,-4.18,;-5.94,-1.52,;-5.17,-.17,;-1.32,3.82,;-2.86,3.82,;-.55,5.15,;1.9,3.73,;1.42,5.2,;8.7,-2.92,;10.02,-3.69,)| Show InChI InChI=1S/C23H28ClN5O5S/c24-15-5-9-17(10-6-15)35-13-19(21(31)32)28-22(33)27-11-1-2-18(29(27)23(28)34)20(30)26-12-14-3-7-16(25)8-4-14/h1-2,5-6,9-10,14,16,18-19H,3-4,7-8,11-13,25H2,(H,26,30)(H,31,32)/t14-,16-,18?,19?	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 13: 1445-9 (2003) BindingDB Entry DOI: 10.7270/Q23F4P0T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126519 (2-[1-(4-Chloro-phenylsulfanylmethyl)-2-morpholin-4...) Show SMILES Cc1nc(N)ccc1CNC(=O)C1C=CCn2n1c(=O)n(C(CSc1ccc(Cl)cc1)C(=O)N1CCOCC1)c2=O |c:14| Show InChI InChI=1S/C27H30ClN7O5S/c1-17-18(4-9-23(29)31-17)15-30-24(36)21-3-2-10-33-26(38)34(27(39)35(21)33)22(25(37)32-11-13-40-14-12-32)16-41-20-7-5-19(28)6-8-20/h2-9,21-22H,10-16H2,1H3,(H2,29,31)(H,30,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	7.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 13: 1445-9 (2003) BindingDB Entry DOI: 10.7270/Q23F4P0T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126513 (2-{5-[(6-Amino-2-methyl-pyridin-3-ylmethyl)-carbam...) Show SMILES Cc1nc(N)ccc1CNC(=O)C1C=CCn2n1c(=O)n(C(CSC1CCCCC1)C(O)=O)c2=O |c:14| Show InChI InChI=1S/C23H30N6O5S/c1-14-15(9-10-19(24)26-14)12-25-20(30)17-8-5-11-27-22(33)28(23(34)29(17)27)18(21(31)32)13-35-16-6-3-2-4-7-16/h5,8-10,16-18H,2-4,6-7,11-13H2,1H3,(H2,24,26)(H,25,30)(H,31,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 13: 1445-9 (2003) BindingDB Entry DOI: 10.7270/Q23F4P0T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126506 (2-{5-[(4-Amino-cyclohexylmethyl)-carbamoyl]-1,3-di...) Show SMILES N[C@H]1CC[C@H](CNC(=O)C2C=CCn3n2c(=O)n(C(CSc2ccc(Cl)c(Cl)c2)C(O)=O)c3=O)CC1 |wU:4.4,wD:1.0,c:10,(12.79,-3.95,;11.44,-3.18,;11.46,-1.64,;10.13,-.86,;8.8,-1.63,;7.45,-.86,;6.12,-1.63,;4.78,-.86,;3.45,-1.63,;4.78,.68,;6.12,1.45,;6.12,3,;4.78,3.77,;3.45,3,;3.45,1.45,;1.98,.97,;1.5,-.49,;1.07,2.23,;-.47,2.23,;-1.24,.9,;-2.78,.9,;-3.56,-.43,;-2.78,-1.76,;-3.56,-3.09,;-5.1,-3.09,;-5.87,-4.43,;-5.86,-1.76,;-7.4,-1.76,;-5.09,-.43,;-1.24,3.56,;-2.78,3.56,;-.47,4.89,;1.98,3.48,;1.5,4.94,;8.78,-3.18,;10.11,-3.95,)| Show InChI InChI=1S/C23H27Cl2N5O5S/c24-16-8-7-15(10-17(16)25)36-12-19(21(32)33)29-22(34)28-9-1-2-18(30(28)23(29)35)20(31)27-11-13-3-5-14(26)6-4-13/h1-2,7-8,10,13-14,18-19H,3-6,9,11-12,26H2,(H,27,31)(H,32,33)/t13-,14-,18?,19?	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 13: 1445-9 (2003) BindingDB Entry DOI: 10.7270/Q23F4P0T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126510 (2-{5-[(6-Amino-2-methyl-pyridin-3-ylmethyl)-carbam...) Show SMILES Cc1nc(N)ccc1CNC(=O)C1C=CCn2n1c(=O)n(C(CSc1ccccc1)C(O)=O)c2=O |c:14| Show InChI InChI=1S/C23H24N6O5S/c1-14-15(9-10-19(24)26-14)12-25-20(30)17-8-5-11-27-22(33)28(23(34)29(17)27)18(21(31)32)13-35-16-6-3-2-4-7-16/h2-10,17-18H,11-13H2,1H3,(H2,24,26)(H,25,30)(H,31,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 13: 1445-9 (2003) BindingDB Entry DOI: 10.7270/Q23F4P0T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126501 (2-[1-(3,4-Dichloro-phenylsulfanylmethyl)-2-oxo-2-p...) Show SMILES Cc1nc(N)ccc1CNC(=O)C1C=CCn2n1c(=O)n(C(CSc1ccc(Cl)c(Cl)c1)C(=O)N1CCCC1)c2=O |c:14| Show InChI InChI=1S/C27H29Cl2N7O4S/c1-16-17(6-9-23(30)32-16)14-31-24(37)21-5-4-12-34-26(39)35(27(40)36(21)34)22(25(38)33-10-2-3-11-33)15-41-18-7-8-19(28)20(29)13-18/h4-9,13,21-22H,2-3,10-12,14-15H2,1H3,(H2,30,32)(H,31,37)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 13: 1445-9 (2003) BindingDB Entry DOI: 10.7270/Q23F4P0T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126503 (2-{5-[(6-Amino-2-methyl-pyridin-3-ylmethyl)-carbam...) Show SMILES Cc1nc(N)ccc1CNC(=O)C1C=CCn2n1c(=O)n(C(CSc1ccc(Cl)c(Cl)c1)C(O)=O)c2=O |c:14| Show InChI InChI=1S/C23H22Cl2N6O5S/c1-12-13(4-7-19(26)28-12)10-27-20(32)17-3-2-8-29-22(35)30(23(36)31(17)29)18(21(33)34)11-37-14-5-6-15(24)16(25)9-14/h2-7,9,17-18H,8,10-11H2,1H3,(H2,26,28)(H,27,32)(H,33,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 13: 1445-9 (2003) BindingDB Entry DOI: 10.7270/Q23F4P0T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126516 (2-[1-(4-Chloro-phenylsulfanylmethyl)-2-oxo-2-pyrro...) Show SMILES Cc1nc(N)ccc1CNC(=O)C1C=CCn2n1c(=O)n(C(CSc1ccc(Cl)cc1)C(=O)N1CCCC1)c2=O |c:14| Show InChI InChI=1S/C27H30ClN7O4S/c1-17-18(6-11-23(29)31-17)15-30-24(36)21-5-4-14-33-26(38)34(27(39)35(21)33)22(25(37)32-12-2-3-13-32)16-40-20-9-7-19(28)8-10-20/h4-11,21-22H,2-3,12-16H2,1H3,(H2,29,31)(H,30,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	24	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 13: 1445-9 (2003) BindingDB Entry DOI: 10.7270/Q23F4P0T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126511 (2-{5-[(6-Amino-2-methyl-pyridin-3-ylmethyl)-carbam...) Show SMILES COC(=O)C(CSC1CCCCC1)n1c(=O)n2CC=CC(C(=O)NCc3ccc(N)nc3C)n2c1=O |c:19| Show InChI InChI=1S/C24H32N6O5S/c1-15-16(10-11-20(25)27-15)13-26-21(31)18-9-6-12-28-23(33)29(24(34)30(18)28)19(22(32)35-2)14-36-17-7-4-3-5-8-17/h6,9-11,17-19H,3-5,7-8,12-14H2,1-2H3,(H2,25,27)(H,26,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	28	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 13: 1445-9 (2003) BindingDB Entry DOI: 10.7270/Q23F4P0T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126522 (2-{5-[(6-Amino-2-methyl-pyridin-3-ylmethyl)-carbam...) Show SMILES CCOC(=O)C(CSc1ccc(Cl)c(Cl)c1)n1c(=O)n2CC=CC(C(=O)NCc3ccc(N)nc3C)n2c1=O |c:22| Show InChI InChI=1S/C25H26Cl2N6O5S/c1-3-38-23(35)20(13-39-16-7-8-17(26)18(27)11-16)32-24(36)31-10-4-5-19(33(31)25(32)37)22(34)29-12-15-6-9-21(28)30-14(15)2/h4-9,11,19-20H,3,10,12-13H2,1-2H3,(H2,28,30)(H,29,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	28	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 13: 1445-9 (2003) BindingDB Entry DOI: 10.7270/Q23F4P0T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126512 (2-{5-[(6-Amino-2-methyl-pyridin-3-ylmethyl)-carbam...) Show SMILES COc1ccc(SCC(C(O)=O)n2c(=O)n3CC=CC(C(=O)NCc4ccc(N)nc4C)n3c2=O)cc1 |c:17| Show InChI InChI=1S/C24H26N6O6S/c1-14-15(5-10-20(25)27-14)12-26-21(31)18-4-3-11-28-23(34)29(24(35)30(18)28)19(22(32)33)13-37-17-8-6-16(36-2)7-9-17/h3-10,18-19H,11-13H2,1-2H3,(H2,25,27)(H,26,31)(H,32,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	29	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 13: 1445-9 (2003) BindingDB Entry DOI: 10.7270/Q23F4P0T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126517 (2-[1-(4-Bromo-phenylsulfanylmethyl)-2-oxo-2-pyrrol...) Show SMILES Cc1nc(N)ccc1CNC(=O)C1C=CCn2n1c(=O)n(C(CSc1ccc(Br)cc1)C(=O)N1CCCC1)c2=O |c:14| Show InChI InChI=1S/C27H30BrN7O4S/c1-17-18(6-11-23(29)31-17)15-30-24(36)21-5-4-14-33-26(38)34(27(39)35(21)33)22(25(37)32-12-2-3-13-32)16-40-20-9-7-19(28)8-10-20/h4-11,21-22H,2-3,12-16H2,1H3,(H2,29,31)(H,30,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 13: 1445-9 (2003) BindingDB Entry DOI: 10.7270/Q23F4P0T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126531 (2-{5-[(6-Amino-2-methyl-pyridin-3-ylmethyl)-carbam...) Show SMILES COC(=O)C(CSc1ccccc1)n1c(=O)n2CC=CC(C(=O)NCc3ccc(N)nc3C)n2c1=O |c:19| Show InChI InChI=1S/C24H26N6O5S/c1-15-16(10-11-20(25)27-15)13-26-21(31)18-9-6-12-28-23(33)29(24(34)30(18)28)19(22(32)35-2)14-36-17-7-4-3-5-8-17/h3-11,18-19H,12-14H2,1-2H3,(H2,25,27)(H,26,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 13: 1445-9 (2003) BindingDB Entry DOI: 10.7270/Q23F4P0T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126535 (2-{5-[(6-Amino-2-methyl-pyridin-3-ylmethyl)-carbam...) Show SMILES Cc1nc(N)ccc1CNC(=O)C1C=CCn2n1c(=O)n(C(CSc1ccc(Cl)cc1)C(O)=O)c2=O |c:14| Show InChI InChI=1S/C23H23ClN6O5S/c1-13-14(4-9-19(25)27-13)11-26-20(31)17-3-2-10-28-22(34)29(23(35)30(17)28)18(21(32)33)12-36-16-7-5-15(24)6-8-16/h2-9,17-18H,10-12H2,1H3,(H2,25,27)(H,26,31)(H,32,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 13: 1445-9 (2003) BindingDB Entry DOI: 10.7270/Q23F4P0T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126507 (2-{5-[(4-Amino-cyclohexylmethyl)-carbamoyl]-1,3-di...) Show SMILES N[C@H]1CC[C@H](CNC(=O)C2C=CCn3n2c(=O)n(C(CSc2ccccc2)C(O)=O)c3=O)CC1 |wU:4.4,wD:1.0,c:10,(12.77,-3.93,;11.43,-3.16,;11.44,-1.62,;10.11,-.84,;8.78,-1.61,;7.44,-.84,;6.1,-1.61,;4.77,-.84,;3.44,-1.61,;4.77,.7,;6.1,1.47,;6.1,3.03,;4.77,3.8,;3.44,3.03,;3.44,1.47,;1.97,1,;1.48,-.47,;1.06,2.26,;-.48,2.26,;-1.25,.93,;-2.79,.93,;-3.57,-.4,;-5.1,-.4,;-5.87,-1.73,;-5.11,-3.06,;-3.56,-3.06,;-2.79,-1.73,;-1.25,3.59,;-2.79,3.59,;-.48,4.92,;1.97,3.5,;1.49,4.96,;8.77,-3.16,;10.09,-3.93,)| Show InChI InChI=1S/C23H29N5O5S/c24-16-10-8-15(9-11-16)13-25-20(29)18-7-4-12-26-22(32)27(23(33)28(18)26)19(21(30)31)14-34-17-5-2-1-3-6-17/h1-7,15-16,18-19H,8-14,24H2,(H,25,29)(H,30,31)/t15-,16-,18?,19?	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	36	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 13: 1445-9 (2003) BindingDB Entry DOI: 10.7270/Q23F4P0T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126515 (2-[1-(4-Bromo-phenylsulfanylmethyl)-2-morpholin-4-...) Show SMILES Cc1nc(N)ccc1CNC(=O)C1C=CCn2n1c(=O)n(C(CSc1ccc(Br)cc1)C(=O)N1CCOCC1)c2=O |c:14| Show InChI InChI=1S/C27H30BrN7O5S/c1-17-18(4-9-23(29)31-17)15-30-24(36)21-3-2-10-33-26(38)34(27(39)35(21)33)22(25(37)32-11-13-40-14-12-32)16-41-20-7-5-19(28)6-8-20/h2-9,21-22H,10-16H2,1H3,(H2,29,31)(H,30,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	39	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 13: 1445-9 (2003) BindingDB Entry DOI: 10.7270/Q23F4P0T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126533 (2-{5-[(6-Amino-2-methyl-pyridin-3-ylmethyl)-carbam...) Show SMILES CC(C)OC(=O)C(CSc1ccc(Cl)c(Cl)c1)n1c(=O)n2CC=CC(C(=O)NCc3ccc(N)nc3C)n2c1=O |c:23| Show InChI InChI=1S/C26H28Cl2N6O5S/c1-14(2)39-24(36)21(13-40-17-7-8-18(27)19(28)11-17)33-25(37)32-10-4-5-20(34(32)26(33)38)23(35)30-12-16-6-9-22(29)31-15(16)3/h4-9,11,14,20-21H,10,12-13H2,1-3H3,(H2,29,31)(H,30,35)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	53	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 13: 1445-9 (2003) BindingDB Entry DOI: 10.7270/Q23F4P0T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126518 (2-{5-[(4-Amino-cyclohexylmethyl)-carbamoyl]-1,3-di...) Show SMILES N[C@H]1CC[C@H](CNC(=O)C2C=CCn3n2c(=O)n(C(CSC2CCCCC2)C(O)=O)c3=O)CC1 |wU:4.4,wD:1.0,c:10,(9.39,-3.66,;8.06,-2.9,;8.07,-1.36,;6.73,-.57,;5.4,-1.34,;4.07,-.57,;2.74,-1.34,;1.4,-.57,;.07,-1.34,;1.4,.97,;2.74,1.74,;2.73,3.28,;1.4,4.05,;.07,3.28,;.07,1.74,;-1.42,1.26,;-1.88,-.19,;-2.31,2.51,;-3.85,2.51,;-4.64,1.18,;-6.18,1.18,;-6.95,-.15,;-6.18,-1.48,;-6.95,-2.81,;-8.49,-2.81,;-9.26,-1.47,;-8.49,-.15,;-4.62,3.85,;-6.16,3.85,;-3.85,5.18,;-1.4,3.77,;-1.88,5.23,;5.4,-2.89,;6.73,-3.66,)| Show InChI InChI=1S/C23H35N5O5S/c24-16-10-8-15(9-11-16)13-25-20(29)18-7-4-12-26-22(32)27(23(33)28(18)26)19(21(30)31)14-34-17-5-2-1-3-6-17/h4,7,15-19H,1-3,5-6,8-14,24H2,(H,25,29)(H,30,31)/t15-,16-,18?,19?	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	53	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 13: 1445-9 (2003) BindingDB Entry DOI: 10.7270/Q23F4P0T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126527 (2-{5-[(6-Amino-2-methyl-pyridin-3-ylmethyl)-carbam...) Show SMILES COC(=O)C(CSc1ccc(Cl)c(Cl)c1)n1c(=O)n2CC=CC(C(=O)NCc3ccc(N)nc3C)n2c1=O |c:21| Show InChI InChI=1S/C24H24Cl2N6O5S/c1-13-14(5-8-20(27)29-13)11-28-21(33)18-4-3-9-30-23(35)31(24(36)32(18)30)19(22(34)37-2)12-38-15-6-7-16(25)17(26)10-15/h3-8,10,18-19H,9,11-12H2,1-2H3,(H2,27,29)(H,28,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	78	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 13: 1445-9 (2003) BindingDB Entry DOI: 10.7270/Q23F4P0T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126509 (2-{5-[(6-Amino-2-methyl-pyridin-3-ylmethyl)-carbam...) Show SMILES COC(=O)C(CSc1ccc(OC)cc1)n1c(=O)n2CC=CC(C(=O)NCc3ccc(N)nc3C)n2c1=O |c:21| Show InChI InChI=1S/C25H28N6O6S/c1-15-16(6-11-21(26)28-15)13-27-22(32)19-5-4-12-29-24(34)30(25(35)31(19)29)20(23(33)37-3)14-38-18-9-7-17(36-2)8-10-18/h4-11,19-20H,12-14H2,1-3H3,(H2,26,28)(H,27,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 13: 1445-9 (2003) BindingDB Entry DOI: 10.7270/Q23F4P0T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126502 (2-{5-[(6-Amino-2-methyl-pyridin-3-ylmethyl)-carbam...) Show SMILES COC(=O)C(CSc1ccc(Cl)cc1)n1c(=O)n2CC=CC(C(=O)NCc3ccc(N)nc3C)n2c1=O |c:20| Show InChI InChI=1S/C24H25ClN6O5S/c1-14-15(5-10-20(26)28-14)12-27-21(32)18-4-3-11-29-23(34)30(24(35)31(18)29)19(22(33)36-2)13-37-17-8-6-16(25)7-9-17/h3-10,18-19H,11-13H2,1-2H3,(H2,26,28)(H,27,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	82	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 13: 1445-9 (2003) BindingDB Entry DOI: 10.7270/Q23F4P0T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126504 (2-{5-[(6-Amino-2-methyl-pyridin-3-ylmethyl)-carbam...) Show SMILES COC(=O)C(CSc1ccc(Br)cc1)n1c(=O)n2CC=CC(C(=O)NCc3ccc(N)nc3C)n2c1=O |c:20| Show InChI InChI=1S/C24H25BrN6O5S/c1-14-15(5-10-20(26)28-14)12-27-21(32)18-4-3-11-29-23(34)30(24(35)31(18)29)19(22(33)36-2)13-37-17-8-6-16(25)7-9-17/h3-10,18-19H,11-13H2,1-2H3,(H2,26,28)(H,27,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	83	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 13: 1445-9 (2003) BindingDB Entry DOI: 10.7270/Q23F4P0T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126524 (2-{5-[(6-Amino-2-methyl-pyridin-3-ylmethyl)-carbam...) Show SMILES Cc1nc(N)ccc1CNC(=O)C1C=CCn2n1c(=O)n(C(CSc1ccc(Cl)c(Cl)c1)C(=O)OC1CCCCC1)c2=O |c:14| Show InChI InChI=1S/C29H32Cl2N6O5S/c1-17-18(9-12-25(32)34-17)15-33-26(38)23-8-5-13-35-28(40)36(29(41)37(23)35)24(27(39)42-19-6-3-2-4-7-19)16-43-20-10-11-21(30)22(31)14-20/h5,8-12,14,19,23-24H,2-4,6-7,13,15-16H2,1H3,(H2,32,34)(H,33,38)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	87	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 13: 1445-9 (2003) BindingDB Entry DOI: 10.7270/Q23F4P0T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126530 (2-{5-[(4-Amino-cyclohexylmethyl)-carbamoyl]-1,3-di...) Show SMILES COC(=O)C(CSC1CCCCC1)n1c(=O)n2CC=CC(C(=O)NC[C@H]3CC[C@H](N)CC3)n2c1=O |wU:25.25,wD:28.29,c:19,(-2.05,4.85,;-1.28,3.5,;.26,3.5,;1.03,4.83,;1.03,2.16,;.26,.83,;-1.28,.83,;-2.05,-.5,;-1.28,-1.83,;-2.07,-3.16,;-3.61,-3.16,;-4.38,-1.82,;-3.59,-.5,;2.57,2.16,;3.48,3.42,;3.01,4.88,;4.95,2.93,;6.28,3.7,;7.61,2.93,;7.61,1.39,;6.28,.62,;6.28,-.92,;4.95,-1.69,;7.61,-1.69,;8.96,-.92,;10.29,-1.69,;11.62,-.92,;12.96,-1.71,;12.95,-3.25,;14.28,-4.01,;11.6,-4.01,;10.29,-3.24,;4.95,1.39,;3.48,.91,;2.99,-.54,)| Show InChI InChI=1S/C24H37N5O5S/c1-34-22(31)20(15-35-18-6-3-2-4-7-18)28-23(32)27-13-5-8-19(29(27)24(28)33)21(30)26-14-16-9-11-17(25)12-10-16/h5,8,16-20H,2-4,6-7,9-15,25H2,1H3,(H,26,30)/t16-,17-,19?,20?	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	91	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 13: 1445-9 (2003) BindingDB Entry DOI: 10.7270/Q23F4P0T
					More data for this Ligand-Target Pair